GENERAL INFO

Title: /Isomer_182 Prod_182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323550
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -232.039197763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0658 0.0003 0.1783 0.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0065 -33.4365 -36.0314 -0.0003 0.8660 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -232.039197763 Eh
Zero-point correction 0.096981 Eh
Thermal correction to Energy 0.102100 Eh
Thermal correction to Enthalpy 0.103044 Eh
Thermal correction to Gibbs Free Energy 0.068852 Eh
Sum of electronic and zero-point Energies -231.942217 Eh
Sum of electronic and thermal Energies -231.937098 Eh
Sum of electronic and thermal Enthalpies -231.936154 Eh
Sum of electronic and thermal Free Energies -231.970346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0658 0.0003 0.1783 0.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0065 -33.4365 -36.0314 -0.0003 0.8660 0.0001

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